10967/123 - QDB Compounds

QsarDB Repository

Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.

Compound

ID:277
Name:1-phenylpropan-2-ol
Description:
Labels:Aromatics, (Oxygenates)
CAS:
InChi Code:InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
358.15

experimental value

348.06

FP_PLS-MD: PLS-MD model for flash point (Training set)

366.35

FP_SVM-GD: SVM-GD model for flash point (Training set)

365.96

FP_NN-MD: NN-MD model for flash point (Training set)

374.41

FP_NN-GD: NN-GD model for flash point (Training set)

363.7

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
13.57

CN_SVM-GD: SVM-GD model for cetane number (Prediction set)

-3.47

CN_SVM-MD: SVM-MD model for cetane number (Prediction set)

-0.95

CN_NN-MD: NN-MD model for cetane number (Prediction set)

26.2

CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set)